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BioLiP

PDB CCD ID: D5Q
Number of entries in BioLiP: 6
Chemical formula: C29 H26 F N5 O3 S
InChI: InChI=1S/C29H26FN5O3S/c1-35-16-19(22-15-21(37-2)9-10-24(22)38-3)13-23(35)28(36)32-25-14-18(11-12-31-25)27-26(33-29(34-27)39-4)17-5-7-20(30)8-6-17/h5-16H,1-4H3,(H,33,34)(H,31,32,36)
InChIKey: SQTWIUXTIUIKOJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(OC)c(c1)c2cn(C)c(c2)C(=O)Nc3cc(ccn3)c4[nH]c(SC)nc4c5ccc(F)cc5
OpenEye OEToolkits 2.0.6Cn1cc(cc1C(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)c5cc(ccc5OC)OC
Name:4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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